Installation

Dependencies

The following dependencies will be necessary for cuGBasis to build properly,

The following Python dependencies are necessary:

These python dependencies can be installed via:

pip install numpy pybind11 qc-iodata

For testing the following are required to be installed on the Python system:

Horton is recommended to be installed using Mamba/Conda. These can be installed via:

mamba install -c theochem horton
pip install pytest
pip install git+https://github.com/theochem/gbasis.git
pip install git+https://github.com/theochem/chemtools.git

The following Eigen package will automatically be linked if CMake could not find the package already.

Downloading Code

The user must obtain the latest code from theochem (https://github.com/theochem/cugbasis) in Github, As well, as obtain the dependencies from running the git submodule command.

git clone https://github.com/theochem/CuGBasis.git

# Get the dependencies in ./libs/ folder
git submodule update --init --recursive

Installation

Python Binding

Once you downloaded the code, obtained the required libraries and dependencies, then one can use pip to install the Python bindings:

pip install -v .

In order to see if it successfully installed, run the following

pytest -v ./tests/*.py

C++

In order to build a shared library without the python bindings, particularly useful for debugging purposes,

cmake -S . -B ./out/build/
make -C ./out/build/
./out/build/tests/tests  # Run the C++/CUDA tests

Compute Canada

The following is the set of instructions for creating a Python environment inside Compute Canada and installing cuGBasis. It’s important to compile/install cuGBasis with a GPU enabled. It is recommended that CMake version be greater than 3.24 (see below). Note that different Cuda environments can be loaded, but here we will load Cuda 11.7 version. It’s important to load the required dependencies before creating the python environment so that the same compiler is used when creating the Python virtual environment, and when installing (this may not be required but is hypothesized to may cause future errors).

# Load the dependencies for cuGBasis and Python environment
module load StdEnv/2020 intel/2020.1.217 cmake cuda/11.7 eigen/3.4.0
module load python/3.9

# Create Python environment
virtualenv --no-download py39_cugbasis

# Activate Environment
source ./py39_cugbasis/bin/activate

# Install dependencies
pip install --no-index --upgrade pip
pip install numpy scipy pybind11 --no-index
pip install qc-iodata

# Get the package and dependencies
git clone https://github.com/theochem/cuGBasis.git
cd cuGBasis
git submodule update --init --recursive

# Enable GPU
salloc --time=1:0:0 --account=ACCOUNT --mem=12G --gres=gpu:p100:1

# Load the required dependencies
module load StdEnv/2020 intel/2020.1.217 cmake cuda/11.7 eigen/3.4.0
source ~/py39_cugbasis/bin/activate

# Go to cuGBasis folder and install it via pip
pip install -v .

Installation problems

The following can help with compiling this package

  • If CMake version is greater than 3.24, then CMake will automatically find the correct CUDA architecture based on the user’s NVIDIA GPU. If not, the user will need to set the correct GPU architecture (e.g. compute capability 6.0). This can be found through the NVIDIA website. Once it is found, then one can add an environment variable to indicate to compile using the correct CUDA architecture.

# if pip:
CMAKE_CUDA_ARCHITECTURES=60 pip install -v .
# if cmake:
cmake -S . -B ./out/build/ -DCMAKE_CUDA_ARCHITECTURES=60

  • If CUBLAS, CURAND are not found, add the following flag to the correct path. See here for more information on how to modify CMake.

# If pip:
CUDATOOLkit_ROOT=/some/path pip install -v .
# If cmake:
cmake -S . -B ./out/build/ -DCUDAToolkit_ROOT=/some/path

  • If NVCC compiler is not found, add the following flag to correct path

# If pip:
CUDACXX=/some/path/bin/nvcc pip install -v .
# If cmake:
cmake -S . -B ./out/build/ -DCUDACXX=/some/path/bin/nvcc

  • Eigen is added in the lib folder and CMake will first initially try to find if Eigen was installed. If Eigen is not found, then it will try to link it by itself. If these still don’t work, then add the following flag to the path containing the Eigen3*.cmake files. See here for more information.

# if pip:
CMAKE_PREFIX_PATH="$CMAKE_PREFIX_PATH:/opt/eigen/3.3" pip install -v .
# if cmake:
cmake -S . -B ./out/build/ -DEigen3_DIR=/some/path/share/eigen3/cmake/

Building Documentation

The following shows how to build the documentation using sphinx to the folder _build.

cd doc
make html